PAIR CORRELATION ENERGIES FOR THE 3D SHELL

被引：32

作者：

JANKOWSKI, K

MALINOWSKI, P

POLASIK, M

机构：

[1] Institute of Physics, Nicholas Copernicus University

来源：

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS | 1979年 / 12卷 / 03期

关键词：

D O I：

10.1088/0022-3700/12/3/011

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

Pair energies contributing to the all-external correlation energies of the 3d electrons are computed for the Zn2+ closed-shell ion by means of second-order perturbation theory starting with the sum of one-electron Hartree-Fock operators as the zeroth-order Hamiltonian. The variation- perturbation symmetry-adapted pair functions are taken in the form of partial-wave expansions. The results for the pair energies and total correlation energy are compared with related theoretical and semiempirical results. Our analysis indicates that nondynamical correlation effects are of little importance in the ground states of transition metal systems.

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页码：345 / 353

页数：9

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